SCS-C005092
sinugyrosanolide A
Pathway: Terpenoids
Superclass: Diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia gyrosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia gyrosa
Dongsha Atoll
DOI:
10.1016/j.bmcl.2014.01.073
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.4 Da
Threshold ≤ 500
ALogP
1.60
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H22O5
Molecular Weight:
330.3800 Da
SMILES:
C=C(C)[C@@H]1CC(=O)C[C@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]12)C(=O)O[C@@H]4C[C@]3(C)O
InChIKey:
YJJAMYDPWUFEHG-LSEBWTMBSA-N
InChI:
InChI=1S/C19H22O5/c1-8(2)10-4-9(20)5-12-11(10)6-13-15-14(24-18(13)22)7-19(3,23)16(15)17(12)21/h6,10-12,14-16,23H,1,4-5,7H2,2-3H3/t10-,11-,12+,14+,15+,16-,19-/m0/s1
Calculated Properties
ALogP:
1.596 lipophilicity
TPSA:
80.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005092
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.